3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate

C25H48O8 — CID 57253792

IUPAC3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate
SMILESCCCCOCCC(O)C(C(=O)OCCCOCCC)(C(OC)C(C)O)C1(O)CCCCC1
InChIInChI=1S/C25H48O8/c1-5-7-16-32-19-12-21(27)25(22(30-4)20(3)26,24(29)13-9-8-10-14-24)23(28)33-18-11-17-31-15-6-2/h20-22,26-27,29H,5-19H2,1-4H3
InChIKeyNFNJOKLYCULGFU-UHFFFAOYSA-N
MW476.65 g/mol
LogP2.99
Rot. Bonds18

About 3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate

3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate (PubChem CID 57253792) has the molecular formula C25H48O8 and a molecular weight of 476.65 g/mol. Its IUPAC name is 3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate.

Molecular Properties

Compound Name3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate
PubChem CID57253792
Molecular FormulaC25H48O8
Molecular Weight476.65 g/mol
Exact Mass476.33
IUPAC Name3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate
SMILESCCCCOCCC(O)C(C(=O)OCCCOCCC)(C(OC)C(C)O)C1(O)CCCCC1
InChIInChI=1S/C25H48O8/c1-5-7-16-32-19-12-21(27)25(22(30-4)20(3)26,24(29)13-9-8-10-14-24)23(28)33-18-11-17-31-15-6-2/h20-22,26-27,29H,5-19H2,1-4H3
InChIKeyNFNJOKLYCULGFU-UHFFFAOYSA-N
XLogP2.99
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(-)-Erythronolide B
CID 441113
CID 90469788
CID 90469788
[5,6-Bis(2,3-dihydroxypropoxy)-3,4,5,6-tetrakis(2,3-dihydroxypropyl)-8,9-dihydroxy-4-(3-hydroxy-2-octadecanoyloxypropyl)-2-octadecanoyloxynonyl] octadecanoate
CID 92043236
(1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 122177898
Scleroketide B
CID 170990578
Erythronolide A
CID 3082261
(3R)-7-[(1R,2S)-2-(2,2-dimethylbutanoyloxymethyl)cyclohexyl]-3,5-dihydroxyheptanoic acid
CID 44365475
Erythronolide A, 12-deoxy-
CID 102956
Lankanolide
CID 124201527
2-(5-Acetyloxycarbonylnonan-5-yl)-2-butoxybutanedioic acid
CID 20293928
Glucopyranosyl-arabinonic acid
CID 21099559
Galactosylgluconic acid
CID 66793908

Frequently Asked Questions

What is the IUPAC name of 3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate?
The IUPAC name of 3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate (CID 57253792) is 3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate.
What is the SMILES notation for 3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate?
The canonical SMILES for 3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate is CCCCOCCC(O)C(C(=O)OCCCOCCC)(C(OC)C(C)O)C1(O)CCCCC1.
What is the InChIKey of 3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate?
The InChIKey is NFNJOKLYCULGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O8/c1-5-7-16-32-19-12-21(27)25(22(30-4)20(3)26,24(29)13-9-8-10-14-24)23(28)33-18-11-17-31-15-6-2/h20-22,26-27,29H,5-19H2,1-4H3.
What are the key properties of 3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate?
3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate has a molecular weight of 476.65 g/mol, XLogP of 2.99, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxypropyl 2-(3-butoxy-1-hydroxypropyl)-4-hydroxy-2-(1-hydroxycyclohexyl)-3-methoxypentanoate is sourced from PubChem (CID 57253792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).